In silico assessment of the anticancer effects of tecomaquinone I, brevilin A, erybraedin A, evodiamine, and sumadain C in oral squamous cell carcinoma

Oral squamous cell carcinoma (OSCC) is one of the most common malignancies globally. Current treatment modalities, including chemotherapy and radiotherapy, often result in adverse effects that compromise the quality of life for patients. An alternate approach involves using phytocomposites as substitutes for commercial chemotherapeutic agents, potentially offering improved therapeutic outcomes with minimal adverse effects. The study aims to investigate the anticancer effects of phytocomposites in OSCC. A literature search was performed to select relevant phytocomposites for the analysis. The chosen compounds included tecomaquinone I, brevilin A, erybraedin A, evodiamine, and sumadain C. Bioactive compound information was extracted using online software tools, such as ZINC15, SwissADME, PharmaGist, and ZINCPharmer. The target protein for this study was Harvey rat sarcoma virus oncogene and its structure was obtained from the Protein Data Bank. On evaluating the binding affinities of these phytocomposites to the target protein, it was found that ZINC94088045 and ZINC94241870 exhibited the highest binding affinities, with values of -18.71 and -15.75 kcal/mol, respectively. These compounds also demonstrated favorable pharmacokinetic properties, with total polar surface area values of 85.11 Ų and 122.39 Ų, log P values of 2.59 and 1.77, and bioavailability scores of 0.55 and 0.56, respectively. Notably, these compounds also showed high gastrointestinal absorption and low cytotoxicity. The final phytocomposite combination displayed a strong binding affinity to the target protein while maintaining low cytotoxicity. This study highlights the potential anticancer effect of phytocomposites on OSCC with negligible cytotoxicity, offering a promising alternative to conventional treatments.